(1s 2 2s 2 2p 1 3p 1 ) 3 D N +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3231.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 1.779360 | .32650073 |
| 2 | 3p | .853584 | -1.06755205 |
| 3 | 2p | 4.801786 | .03506510 |
| 4 | 4p | 5.547104 | .01440514 |
| 5 | 5p | 3.090224 | -.03221172 |
| 6 | 5p | .793708 | -.01332720 |
| ORB.ENERGY,a.u. | -.320730 | ||
| NORM | 1.000000 | < R > | 4.316351 | < R2 > | 21.192253 | < 1/R > | .297103 | < 1/R**2 > | .181413 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.129571 | .85298353 |
| 2 | 2p | 3.647895 | .14506842 |
| 3 | 2p | 7.955905 | .00907622 |
| 4 | 3p | 2.017602 | -.00553335 |
| 5 | 4p | 1.972041 | .03706912 |
| 6 | 4p | 11.866391 | -.00066783 |
| ORB.ENERGY,a.u. | -1.447200 | ||
| NORM | 1.000000 | < R > | 1.116984 | < R2 > | 1.535209 | < 1/R > | 1.154891 | < 1/R**2 > | 1.853098 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.375267 | .26981492 |
| 2 | 2s | 2.068487 | -.75995584 |
| 3 | 3s | 3.326323 | -.28098037 |
| 4 | 4s | 12.611266 | .00334414 |
| 5 | 5s | 6.747856 | -.02181599 |
| 6 | 5s | 4.531373 | .01751782 |
| 7 | 4s | 26.925446 | .00007615 |
| 8 | 4s | 1.189803 | -.00137071 |
| ORB.ENERGY,a.u. | -1.962200 | ||
| NORM | 1.000000 | < R > | 1.184525 | < R2 > | 1.660664 | < 1/R > | 1.206000 | < 1/R**2 > | 5.880250 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.285415 | .00629638 |
| 2 | 1s | 6.253519 | .70917142 |
| 3 | 1s | 9.330142 | .22663837 |
| 4 | 2s | 7.133445 | .08429059 |
| 5 | 3s | 7.731767 | -.01451161 |
| 6 | 4s | 12.863741 | .00521939 |
| 7 | 5s | 22.196202 | .00015565 |
| ORB.ENERGY,a.u. | -16.800000 |
| NORM | 1.000000 | < R > | .227721 | < R2 > | .069809 | < 1/R > | 6.662937 | < 1/R**2 > | 90.036150 |
Total Energy= -53.12565056 a.u.
Kinetic Energy= 53.13651262 a.u.
Potential Energy= -106.26216318 a.u.
Virial Ratio = -1.99979558